8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C26H30FN5O2 — CID 146466242

IUPAC8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)C(C)(C)O
InChIInChI=1S/C26H30FN5O2/c1-16-15-32(25(26(3,4)34)18-6-8-19(27)9-7-18)17(2)14-31(16)22-12-23(33)30(5)21-11-10-20(13-28)29-24(21)22/h6-12,16-17,25,34H,14-15H2,1-5H3/t16-,17+,25?/m0/s1
InChIKeyLRALTBABLMOYEP-WAPIFTKLSA-N
MW463.56 g/mol
LogP3.36
Rot. Bonds4

About 8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146466242) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146466242
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)C(C)(C)O
InChIInChI=1S/C26H30FN5O2/c1-16-15-32(25(26(3,4)34)18-6-8-19(27)9-7-18)17(2)14-31(16)22-12-23(33)30(5)21-11-10-20(13-28)29-24(21)22/h6-12,16-17,25,34H,14-15H2,1-5H3/t16-,17+,25?/m0/s1
InChIKeyLRALTBABLMOYEP-WAPIFTKLSA-N
XLogP3.36
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146466242) is 8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(F)cc1)C(C)(C)O.
What is the InChIKey of 8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is LRALTBABLMOYEP-WAPIFTKLSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-16-15-32(25(26(3,4)34)18-6-8-19(27)9-7-18)17(2)14-31(16)22-12-23(33)30(5)21-11-10-20(13-28)29-24(21)22/h6-12,16-17,25,34H,14-15H2,1-5H3/t16-,17+,25?/m0/s1.
What are the key properties of 8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 463.56 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146466242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).